| Title
A single sentence description.
|
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_oP8_62_2c v001 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_oP8_62_2c at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, x1, z1, x2, z2. The initial guess for these parameters is: 7.0209, 0.70389836, 1.0667293, 0.90164155, 0.37575238, 0.90703605, 0.87397309, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/Na1_ICSD_189460/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:10009a4f8b3aec67 |
| Species
The supported atomic species.
| Na |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
Computer generated |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Developer |
I Nikiforov Ellad B. Tadmor Daniel S. Karls Moon-ki Choi |
| Published on KIM | 2023 |
| How to Cite | |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_802325604961_001 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| EquilibriumCrystalStructure_A_oP8_62_2c_Na__TE_802325604961_001 |
| Citable Link | https://openkim.org/cite/TE_802325604961_001 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure__TD_457028483760_001 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.3 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| ase |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Previous Version | EquilibriumCrystalStructure_A_oP8_62_2c_Na__TE_802325604961_000 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000 | other | view |
| EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_000 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| MEAM_LAMMPS_KimKoLee_2020_Na__MO_321355778754_002 | other | view |
| MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_002 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Na__MO_587469264453_004 | other | view |
| Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 | other | view |
| Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_004 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 | other | view |
| Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 | other | view |
| Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 | other | view |
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